5-[(2R)-1,1-dideuterio-2-[[1,1,2,2-tetradeuterio-2-[2-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-methoxybenzenesulfonamide

C20H28N2O5S — CID 46841382

IUPAC5-[(2R)-1,1-dideuterio-2-[[1,1,2,2-tetradeuterio-2-[2-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-methoxybenzenesulfonamide
SMILES[2H]C([2H])(c1ccc(OC)c(S(N)(=O)=O)c1)[C@@H](C)NC([2H])([2H])C([2H])([2H])Oc1ccccc1OC([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1/i1D3,4D2,11D2,12D2,13D2
InChIKeyDRHKJLXJIQTDTD-YUSPIKJSSA-N
MW419.59 g/mol
LogP2.34
Rot. Bonds12

About 5-[(2R)-1,1-dideuterio-2-[[1,1,2,2-tetradeuterio-2-[2-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-methoxybenzenesulfonamide

5-[(2R)-1,1-dideuterio-2-[[1,1,2,2-tetradeuterio-2-[2-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-methoxybenzenesulfonamide (PubChem CID 46841382) has the molecular formula C20H28N2O5S and a molecular weight of 419.59 g/mol. Its IUPAC name is 5-[(2R)-1,1-dideuterio-2-[[1,1,2,2-tetradeuterio-2-[2-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-[(2R)-1,1-dideuterio-2-[[1,1,2,2-tetradeuterio-2-[2-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-methoxybenzenesulfonamide
PubChem CID46841382
Molecular FormulaC20H28N2O5S
Molecular Weight419.59 g/mol
Exact Mass419.24
IUPAC Name5-[(2R)-1,1-dideuterio-2-[[1,1,2,2-tetradeuterio-2-[2-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-methoxybenzenesulfonamide
SMILES[2H]C([2H])(c1ccc(OC)c(S(N)(=O)=O)c1)[C@@H](C)NC([2H])([2H])C([2H])([2H])Oc1ccccc1OC([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1/i1D3,4D2,11D2,12D2,13D2
InChIKeyDRHKJLXJIQTDTD-YUSPIKJSSA-N
XLogP2.34
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(2R)-1,1-dideuterio-2-[[1,1,2,2-tetradeuterio-2-[2-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-methoxybenzenesulfonamide with MolForge

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Related Compounds

5-[(2R)-1,1-dideuterio-2-[[2,2-dideuterio-2-(2-ethoxyphenoxy)ethyl]amino]propyl]-2-methoxybenzenesulfonamide
CID 46841244
5-[(2R)-1,1-dideuterio-2-[[1,1-dideuterio-2-[2,3,4,5-tetradeuterio-6-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-(trideuteriomethoxy)benzenesulfonamide
CID 46840850
5-[2-(benzylamino)propyl]-2-methoxybenzenesulfonamide
CID 10382246
5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydron;chloride
CID 74393239
[2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate
CID 154731599
2-methoxy-5-[(2R)-2-(2-phenoxyethylamino)propyl]benzenesulfonamide
CID 96869335
5-[(2R)-2-[2-(2-fluorophenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 70876190
5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;oxalic acid
CID 25009120
2-methoxy-5-[2-(1-phenylethylamino)propyl]benzenesulfonamide
CID 14179760
5-[(2R)-2-[(2-ethoxyphenyl)methoxymethylamino]propyl]-2-methoxybenzenesulfonamide
CID 118527249
2-(2-ethoxyphenoxy)ethyl-[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]azanium
CID 36688118
5-[2-[bis[2-(2-ethoxyphenoxy)ethyl]amino]propyl]-2-methoxybenzenesulfonamide
CID 69116507

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-1,1-dideuterio-2-[[1,1,2,2-tetradeuterio-2-[2-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-methoxybenzenesulfonamide?
The IUPAC name of 5-[(2R)-1,1-dideuterio-2-[[1,1,2,2-tetradeuterio-2-[2-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-methoxybenzenesulfonamide (CID 46841382) is 5-[(2R)-1,1-dideuterio-2-[[1,1,2,2-tetradeuterio-2-[2-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-[(2R)-1,1-dideuterio-2-[[1,1,2,2-tetradeuterio-2-[2-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-[(2R)-1,1-dideuterio-2-[[1,1,2,2-tetradeuterio-2-[2-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-methoxybenzenesulfonamide is [2H]C([2H])(c1ccc(OC)c(S(N)(=O)=O)c1)[C@@H](C)NC([2H])([2H])C([2H])([2H])Oc1ccccc1OC([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of 5-[(2R)-1,1-dideuterio-2-[[1,1,2,2-tetradeuterio-2-[2-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-methoxybenzenesulfonamide?
The InChIKey is DRHKJLXJIQTDTD-YUSPIKJSSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1/i1D3,4D2,11D2,12D2,13D2.
What are the key properties of 5-[(2R)-1,1-dideuterio-2-[[1,1,2,2-tetradeuterio-2-[2-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-methoxybenzenesulfonamide?
5-[(2R)-1,1-dideuterio-2-[[1,1,2,2-tetradeuterio-2-[2-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-methoxybenzenesulfonamide has a molecular weight of 419.59 g/mol, XLogP of 2.34, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-1,1-dideuterio-2-[[1,1,2,2-tetradeuterio-2-[2-(1,1,2,2,2-pentadeuterioethoxy)phenoxy]ethyl]amino]propyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 46841382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).